4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid

C26H32O4 — CID 142996872

IUPAC4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid
SMILESCC1C/C(=C(/c2ccc(O)cc2)c2ccc(OCCCC(=O)O)cc2)CC(C)(C)C1
InChIInChI=1S/C26H32O4/c1-18-15-21(17-26(2,3)16-18)25(19-6-10-22(27)11-7-19)20-8-12-23(13-9-20)30-14-4-5-24(28)29/h6-13,18,27H,4-5,14-17H2,1-3H3,(H,28,29)/b25-21+
InChIKeyPHQKTAZFVXDPGF-NJNXFGOHSA-N
MW408.54 g/mol
LogP6.28
Rot. Bonds7

About 4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid

4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid (PubChem CID 142996872) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid
PubChem CID142996872
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid
SMILESCC1C/C(=C(/c2ccc(O)cc2)c2ccc(OCCCC(=O)O)cc2)CC(C)(C)C1
InChIInChI=1S/C26H32O4/c1-18-15-21(17-26(2,3)16-18)25(19-6-10-22(27)11-7-19)20-8-12-23(13-9-20)30-14-4-5-24(28)29/h6-13,18,27H,4-5,14-17H2,1-3H3,(H,28,29)/b25-21+
InChIKeyPHQKTAZFVXDPGF-NJNXFGOHSA-N
XLogP6.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid
CID 11992669
4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid
CID 46206807
4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenol;hydrochloride
CID 69164111
2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid
CID 11992666
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
2-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetonitrile
CID 11485672
4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-2-enyl]phenoxy]butanoic acid
CID 90901535
4-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenoxy]butanoic acid
CID 118310276
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate
CID 46202250
4-(7-carboxyheptoxy)benzoic acid
CID 54128004

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid (CID 142996872) is 4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid is CC1C/C(=C(/c2ccc(O)cc2)c2ccc(OCCCC(=O)O)cc2)CC(C)(C)C1.
What is the InChIKey of 4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid?
The InChIKey is PHQKTAZFVXDPGF-NJNXFGOHSA-N. The full InChI is InChI=1S/C26H32O4/c1-18-15-21(17-26(2,3)16-18)25(19-6-10-22(27)11-7-19)20-8-12-23(13-9-20)30-14-4-5-24(28)29/h6-13,18,27H,4-5,14-17H2,1-3H3,(H,28,29)/b25-21+.
What are the key properties of 4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid?
4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid has a molecular weight of 408.54 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 142996872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).